MMsINC Database Search


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MMsINC code: MMs00631090

Type: Neutral
Formula: C₁₅H₁₄N₄O₄

SMILES:

o1c2c(nc1Nc1nc(C(OC)=O)c(cn1)COC)cccc2

InChI:

InChI=1/C15H14N4O4/c1-21-8-9-7-16-14(18-12(9)13(20)22-2)19-15-17-10-5-3-4-6-11(10)23-15/h3-7H,8H2,1-2H3,(H,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3226 kcal/mol

Physical Properties
Molecular Weight: 314.301 g/mol	logS: -4.3924	SlogP: 2.5608	Reactive groups: 0

Topological Properties
Globularity: 0.00705272	Sterimol/B1: 2.38034	Sterimol/B2: 2.38239	Sterimol/B3: 2.50183
Sterimol/B4: 9.67361	Sterimol/L: 16.4047

Surface and Volume Properties
Accessible surface: 574.278	Positive charged surface: 435.815	Negative charged surface: 138.462	Volume: 281.625
Hydrophobic surface: 426.551	Hydrophilic surface: 147.727

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.